(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione

C24H19N3O4 — CID 135928452

IUPAC(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccccc1)=C2
InChIInChI=1S/C24H19N3O4/c1-13(28)27-22-17(21(25-27)15-10-6-7-11-18(15)29)12-16(14-8-4-3-5-9-14)19-20(22)24(31)26(2)23(19)30/h3-12,19-20,29H,1-2H3/t19-,20-/m0/s1
InChIKeyACQOTBZKIXLKMX-PMACEKPBSA-N
MW413.43 g/mol
LogP3.17
Rot. Bonds2

About (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione

(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (PubChem CID 135928452) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.

Molecular Properties

Compound Name(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
PubChem CID135928452
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione
SMILESCC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccccc1)=C2
InChIInChI=1S/C24H19N3O4/c1-13(28)27-22-17(21(25-27)15-10-6-7-11-18(15)29)12-16(14-8-4-3-5-9-14)19-20(22)24(31)26(2)23(19)30/h3-12,19-20,29H,1-2H3/t19-,20-/m0/s1
InChIKeyACQOTBZKIXLKMX-PMACEKPBSA-N
XLogP3.17
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The IUPAC name of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione (CID 135928452) is (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione.
What is the SMILES notation for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The canonical SMILES for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is CC(=O)n1nc(-c2ccccc2O)c2c1[C@H]1C(=O)N(C)C(=O)[C@H]1C(c1ccccc1)=C2.
What is the InChIKey of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
The InChIKey is ACQOTBZKIXLKMX-PMACEKPBSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-13(28)27-22-17(21(25-27)15-10-6-7-11-18(15)29)12-16(14-8-4-3-5-9-14)19-20(22)24(31)26(2)23(19)30/h3-12,19-20,29H,1-2H3/t19-,20-/m0/s1.
What are the key properties of (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione?
(5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione has a molecular weight of 413.43 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,8aS)-1-acetyl-3-(2-hydroxyphenyl)-7-methyl-5-phenyl-5a,8a-dihydropyrrolo[3,4-g]indazole-6,8-dione is sourced from PubChem (CID 135928452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).